EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70856177

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70856177


InChI Key	ZAVGICCEAOUWFM-UHFFFAOYSA-N
Smiles	CCCCCN1C=C(C2=CC=CC=C21)C(=O)OC3=CC=CC4=C3N=CC=C4
InChI	InChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3

InChI Key

ZAVGICCEAOUWFM-UHFFFAOYSA-N

Smiles

CCCCCN1C=C(C2=CC=CC=C21)C(=O)OC3=CC=CC4=C3N=CC=C4

InChI

InChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3

Property Name	Value
Molecular Formula	C23H22N2O2
Molecular Weight	358.17
AlogP	5.6
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.12
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H22N2O2

Molecular Weight

358.17

AlogP

5.6

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.12

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1400742-17-7
NORMAN SUSDAT
PubChem	71604304
ChemSpider	29339966.0

Resources

Reference

CAS NUMBER

1400742-17-7

NORMAN SUSDAT

PubChem

71604304

ChemSpider

29339966.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

QUINOLIN-8-YL 1-PENTYL-1H-INDOLE-3-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References